(2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione

C29H35N5O4 — CID 44561064

About (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione

(2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione (PubChem CID 44561064) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione
• PubChem CID: 44561064
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione
• SMILES: COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1
• InChI: InChI=1S/C29H35N5O4/c1-19(32-23-17-22(38-4)16-21-13-8-14-31-26(21)23)10-9-15-33-24(35)18-34(29(33,2)3)28(37)25(30)27(36)20-11-6-5-7-12-20/h5-8,11-14,16-17,19,25,32H,9-10,15,18,30H2,1-4H3/t19?,25-/m0/s1
• InChIKey: BBMSRHBFIRGPNE-BIAFCPFJSA-N
• XLogP: 3.44
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione?

The IUPAC name of (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione (CID 44561064) is (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione.

What is the SMILES notation for (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione?

The canonical SMILES for (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione is COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1.

What is the InChIKey of (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione?

The InChIKey is BBMSRHBFIRGPNE-BIAFCPFJSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19(32-23-17-22(38-4)16-21-13-8-14-31-26(21)23)10-9-15-33-24(35)18-34(29(33,2)3)28(37)25(30)27(36)20-11-6-5-7-12-20/h5-8,11-14,16-17,19,25,32H,9-10,15,18,30H2,1-4H3/t19?,25-/m0/s1.

What are the key properties of (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione?

(2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione has a molecular weight of 517.63 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 44561064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).